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The dynamics and structure heterogeneity of aluminum-silicate melts: Molecular dynamics simulation

T. H. T. Nguyen

Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Vietnam

E-mail Address: ha.nguyenthithanh1@hust.edu.vn

Corresponding author.

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Y. V. Nguyen

Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Vietnam

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H. K. Pham

Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Vietnam

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, and

H. V. Nguyen

Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Vietnam

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https://doi.org/10.1142/S0217979217501272Cited by:4 (Source: Crossref)

Abstract

We have performed a new analysis on the dynamics and structure to investigate the aluminum-silicate melt under pressure. It is shown that the low-pressure configuration of the melt exhibits dynamic heterogeneity. The mobile and immobile atoms tend to reside in regions which have extremely high or low density. We reveal two moving types: the simply hopping or collective moving via supermolecule. The latter type is responsible for the positive pressure dependence on diffusivity. The structure is analyzed via SC-particle and SC-cluster. Our simulation reveals the structural heterogeneity in local environment and chemical composition. The densification of the melt is accompanied with the decreasing of the radius of core of SC-particle and the number of large SC-particles. We found that the liquid comprises two types of SC-particles. The SC-clusters of second type form large space regions which represent the diffusion pathway for aluminum.

Keywords:

PACS: 78.55.Qr, 61.43.Bn

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